Electronic Structure and Topological Classification of PuB4

ORAL

Abstract

Topological insulators (TIs) have recently attracted intense theoretical and experimental interest for the existence of topologically-protected surface states in an otherwise insulating bulk. In the topological insulators, the spin-orbit coupling (SOC) plays an important role in locking the spin and momentum of electronic states. Since 5f-electrons maintain an intrinsically strong SOC, Kondo insulators will be an excellent candidate in the search of TIs. In this talk, we present our first-principles study of electronic structure and topological property of PuB4 in comparison with PuB6. We show how the SOC dramatically changes the band structure in these Pu compounds. The topological property is then analyzed by calculating the Z2 topological invariant in the Wilson loop method, and we show the surface electronic states from the calculations of the slab structure. The effects of electronic correlations are also discussed, and the results are compared against experiment.

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Presenters

  • Hongchul Choi

    Los Alamos National Laboratory, Theoretical Division, Theoretical Division, Los Alamos National Laboratory, Los Alamos National Laboratory

Authors

  • Hongchul Choi

    Los Alamos National Laboratory, Theoretical Division, Theoretical Division, Los Alamos National Laboratory, Los Alamos National Laboratory

  • Wei Zhu

    Los Alamos National Laboratory, LOS ALAMOS NATIONAL LABORATORY

  • Samantha Schrell

    Los Alamos National Laboratory, Los Alamos Natl Lab

  • Laurel Winter

    Los Alamos National Laboratory, Los Alamos Natl Lab, LANL/NHMFL, NHMFL-PFF, Los Alamos National Laboratory, National High Magnetic Field Laboratory, LANL

  • Zhoushen Huang

    Los Alamos National Laboratory, Institute for Materials Science, Los Alamos National Laboratory

  • Ross McDonald

    Los Alamos National Laboratory, National High Magnetic Field Laboratory, Pulsed Field Facility, Los Alamos National Lab, Los Alamos Natl Lab, LANL/NHMFL, NHMFL-PFF, Los Alamos National Laboratory, National High Magnetic Field Laboratory, LANL

  • Filip Ronning

    MPA-CMMS, Los Alamos National Laboratory, Los Alamos Natl Lab, Los Alamos National Laboratory, Condensed Matter and Magnetic Science Group, Los Alamos National Laboratory, Condensed Matter and Magnet Science Group, Los Alamos National Laboratory

  • Jian-Xin Zhu

    Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos National Laboratory, Los Alamos National Laboratory, Theoretical Division, Theoretical Division, Los Alamos National Laboratory, Los Alamos Natl Lab